[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid

C9H20ClN3O9P2 — CID 19391839

IUPAC[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
SMILESO=NN(CCCl)C(=O)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H20ClN3O9P2/c10-5-7-13(12-16)8(14)11-6-3-1-2-4-9(15,23(17,18)19)24(20,21)22/h15H,1-7H2,(H,11,14)(H2,17,18,19)(H2,20,21,22)
InChIKeyANAOZDJRFLZZFV-UHFFFAOYSA-N
MW411.67 g/mol
LogP0.48
Rot. Bonds11

About [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid

[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid (PubChem CID 19391839) has the molecular formula C9H20ClN3O9P2 and a molecular weight of 411.67 g/mol. Its IUPAC name is [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid.

Molecular Properties

Compound Name[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
PubChem CID19391839
Molecular FormulaC9H20ClN3O9P2
Molecular Weight411.67 g/mol
Exact Mass411.04
IUPAC Name[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid
SMILESO=NN(CCCl)C(=O)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H20ClN3O9P2/c10-5-7-13(12-16)8(14)11-6-3-1-2-4-9(15,23(17,18)19)24(20,21)22/h15H,1-7H2,(H,11,14)(H2,17,18,19)(H2,20,21,22)
InChIKeyANAOZDJRFLZZFV-UHFFFAOYSA-N
XLogP0.48
TPSA197.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 50.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
CID 3049243
1-(2-chloroethyl)-1-nitroso-3-(3-triethylsilylpropyl)urea
CID 71334036
2-amino-6-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoic acid
CID 10423813
3-[2-(2-aminoethyldisulfanyl)ethyl]-1-(2-chloroethyl)-1-nitrosourea
CID 87233521
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 19388864
[6-(tert-butylamino)-1-hydroxy-1-phosphonohexyl]phosphonic acid
CID 167049994
[5-[[(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 86747734
1-(2-chloroethyl)-3-(2-imidazol-1-ylethyl)-1-nitrosourea
CID 14374013
[4-[[(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid;hydrochloride
CID 86747735
1-(2-chloroethyl)-3-[2,2-dicyclohexyl-5-(dimethylamino)pentyl]-1-nitrosourea
CID 20502285
[4-(dodecanoylamino)-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 53248987

Frequently Asked Questions

What is the IUPAC name of [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?
The IUPAC name of [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid (CID 19391839) is [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid.
What is the SMILES notation for [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?
The canonical SMILES for [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid is O=NN(CCCl)C(=O)NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?
The InChIKey is ANAOZDJRFLZZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20ClN3O9P2/c10-5-7-13(12-16)8(14)11-6-3-1-2-4-9(15,23(17,18)19)24(20,21)22/h15H,1-7H2,(H,11,14)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid?
[6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid has a molecular weight of 411.67 g/mol, XLogP of 0.48, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[2-chloroethyl(nitroso)carbamoyl]amino]-1-hydroxy-1-phosphonohexyl]phosphonic acid is sourced from PubChem (CID 19391839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).